2-(hydroxymethyl)-3-(thietan-3-yl)propanoic acid

C7H12O3S — CID 83816635

IUPAC2-(hydroxymethyl)-3-(thietan-3-yl)propanoic acid
SMILESO=C(O)C(CO)CC1CSC1
InChIInChI=1S/C7H12O3S/c8-2-6(7(9)10)1-5-3-11-4-5/h5-6,8H,1-4H2,(H,9,10)
InChIKeyLUXPTBWOSYDSRS-UHFFFAOYSA-N
MW176.24 g/mol
LogP0.43
Rot. Bonds4

About 2-(hydroxymethyl)-3-(thietan-3-yl)propanoic acid

2-(hydroxymethyl)-3-(thietan-3-yl)propanoic acid (PubChem CID 83816635) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is 2-(hydroxymethyl)-3-(thietan-3-yl)propanoic acid.

Molecular Properties

Compound Name2-(hydroxymethyl)-3-(thietan-3-yl)propanoic acid
PubChem CID83816635
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Name2-(hydroxymethyl)-3-(thietan-3-yl)propanoic acid
SMILESO=C(O)C(CO)CC1CSC1
InChIInChI=1S/C7H12O3S/c8-2-6(7(9)10)1-5-3-11-4-5/h5-6,8H,1-4H2,(H,9,10)
InChIKeyLUXPTBWOSYDSRS-UHFFFAOYSA-N
XLogP0.43
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-3-(thietan-3-yl)propanoic acid?
The IUPAC name of 2-(hydroxymethyl)-3-(thietan-3-yl)propanoic acid (CID 83816635) is 2-(hydroxymethyl)-3-(thietan-3-yl)propanoic acid.
What is the SMILES notation for 2-(hydroxymethyl)-3-(thietan-3-yl)propanoic acid?
The canonical SMILES for 2-(hydroxymethyl)-3-(thietan-3-yl)propanoic acid is O=C(O)C(CO)CC1CSC1.
What is the InChIKey of 2-(hydroxymethyl)-3-(thietan-3-yl)propanoic acid?
The InChIKey is LUXPTBWOSYDSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c8-2-6(7(9)10)1-5-3-11-4-5/h5-6,8H,1-4H2,(H,9,10).
What are the key properties of 2-(hydroxymethyl)-3-(thietan-3-yl)propanoic acid?
2-(hydroxymethyl)-3-(thietan-3-yl)propanoic acid has a molecular weight of 176.24 g/mol, XLogP of 0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-3-(thietan-3-yl)propanoic acid is sourced from PubChem (CID 83816635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).